Mc-Val-Cit-PABC
                    3D
 Schrodinger Suite 2023-1.
 81 82  0  0  1  0            999 V2000
    2.3715   -0.7255   -0.2347 O   0  0  0  0  0  0
   -0.0379    0.7391   -2.6768 O   0  0  0  0  0  0
    4.6827    2.7776    2.0329 O   0  0  0  0  0  0
    1.3145   -4.0737   -9.4973 O   0  0  0  0  0  0
    1.5593   -7.2827   -6.2490 O   0  0  0  0  0  0
    3.9883    3.8865   -5.0831 O   0  0  0  0  0  0
    6.7544   -0.9670    7.8039 O   0  0  0  0  0  0
   -0.3974   -0.7469   -0.9994 N   0  0  0  0  0  0
    2.0927    1.4970    0.1931 N   0  0  0  0  0  0
    1.2004   -5.5105   -7.6897 N   0  0  0  0  0  0
    4.2439    0.5236    1.9782 N   0  0  0  0  0  0
    2.5097    5.0500   -3.7937 N   0  0  0  0  0  0
    2.1560    4.8359   -5.9779 N   0  0  0  0  0  0
    0.1229    0.0493    0.1156 C   0  0  1  0  0  0
   -0.2071   -0.6292    1.4803 C   0  0  0  0  0  0
    3.4923    1.9294    0.1164 C   0  0  1  0  0  0
    1.6489    0.2437    0.0022 C   0  0  0  0  0  0
    3.5932    3.3569   -0.4755 C   0  0  0  0  0  0
    0.1427   -2.0198   -4.1503 C   0  0  0  0  0  0
   -1.7286   -0.6939    1.7093 C   0  0  0  0  0  0
    0.4650    0.0152    2.7136 C   0  0  0  0  0  0
   -0.9714   -1.3817   -3.2958 C   0  0  0  0  0  0
   -0.3964   -3.0749   -5.1328 C   0  0  0  0  0  0
    2.9844    3.4788   -1.8868 C   0  0  0  0  0  0
   -0.4191   -0.3659   -2.2892 C   0  0  0  0  0  0
    0.7131   -3.7614   -5.9474 C   0  0  0  0  0  0
    4.2074    1.7817    1.4845 C   0  0  0  0  0  0
    0.1570   -4.8152   -6.9237 C   0  0  0  0  0  0
    3.1643    4.8822   -2.4973 C   0  0  0  0  0  0
    4.7611    0.0394    3.1934 C   0  0  0  0  0  0
    1.6617   -5.0803   -8.8792 C   0  0  0  0  0  0
    1.7820   -6.6551   -7.2846 C   0  0  0  0  0  0
    2.6439   -6.0442   -9.2661 C   0  0  0  0  0  0
    2.7158   -6.9817   -8.3164 C   0  0  0  0  0  0
    5.2774    0.8407    4.2236 C   0  0  0  0  0  0
    4.7230   -1.3469    3.3543 C   0  0  0  0  0  0
    2.9580    4.5454   -4.9538 C   0  0  0  0  0  0
    5.7181   -1.1392    5.5486 C   0  0  0  0  0  0
    5.7528    0.2516    5.3922 C   0  0  0  0  0  0
    5.2003   -1.9325    4.5229 C   0  0  0  0  0  0
    6.2256   -1.8294    6.8141 C   0  0  0  0  0  0
   -0.3626    1.0272    0.0833 H   0  0  0  0  0  0
    0.1463   -1.6611    1.4366 H   0  0  0  0  0  0
    4.0279    1.2774   -0.5771 H   0  0  0  0  0  0
    3.0942    4.0621    0.1914 H   0  0  0  0  0  0
    4.6425    3.6549   -0.5152 H   0  0  0  0  0  0
   -0.7326   -1.6672   -0.7555 H   0  0  0  0  0  0
    1.4240    2.2268    0.3923 H   0  0  0  0  0  0
    0.6700   -1.2455   -4.7111 H   0  0  0  0  0  0
    0.8821   -2.4885   -3.4976 H   0  0  0  0  0  0
   -2.1664    0.3045    1.7347 H   0  0  0  0  0  0
   -2.2316   -1.2573    0.9232 H   0  0  0  0  0  0
   -1.9656   -1.1835    2.6544 H   0  0  0  0  0  0
    0.2553    1.0839    2.7651 H   0  0  0  0  0  0
    0.1033   -0.4355    3.6381 H   0  0  0  0  0  0
    1.5465   -0.1171    2.7111 H   0  0  0  0  0  0
   -1.6920   -0.8714   -3.9366 H   0  0  0  0  0  0
   -1.5276   -2.1599   -2.7694 H   0  0  0  0  0  0
   -0.9548   -3.8320   -4.5798 H   0  0  0  0  0  0
   -1.1091   -2.6050   -5.8126 H   0  0  0  0  0  0
    3.4466    2.7380   -2.5410 H   0  0  0  0  0  0
    1.9198    3.2420   -1.8530 H   0  0  0  0  0  0
    1.2704   -3.0063   -6.5043 H   0  0  0  0  0  0
    1.4180   -4.2364   -5.2628 H   0  0  0  0  0  0
   -0.5528   -4.3412   -7.6038 H   0  0  0  0  0  0
   -0.4384   -5.5418   -6.3681 H   0  0  0  0  0  0
    4.2243    5.1357   -2.5619 H   0  0  0  0  0  0
    2.7502    5.6250   -1.8143 H   0  0  0  0  0  0
    3.8316   -0.1887    1.3926 H   0  0  0  0  0  0
    1.6543    5.5858   -3.7975 H   0  0  0  0  0  0
    3.2235   -6.0106  -10.1770 H   0  0  0  0  0  0
    3.3642   -7.8455   -8.3172 H   0  0  0  0  0  0
    5.3176    1.9155    4.1552 H   0  0  0  0  0  0
    4.3238   -1.9805    2.5746 H   0  0  0  0  0  0
    6.1435    0.8881    6.1723 H   0  0  0  0  0  0
    5.1650   -3.0071    4.6298 H   0  0  0  0  0  0
    7.0016   -2.5434    6.5354 H   0  0  0  0  0  0
    5.4027   -2.3920    7.2567 H   0  0  0  0  0  0
    2.3859    4.5109   -6.9056 H   0  0  0  0  0  0
    1.3157    5.3756   -5.8342 H   0  0  0  0  0  0
    7.0454   -1.4983    8.5488 H   0  0  0  0  0  0
  1 17  2  0  0  0
  2 25  2  0  0  0
  3 27  2  0  0  0
  4 31  2  0  0  0
  5 32  2  0  0  0
  6 37  2  0  0  0
  7 41  1  0  0  0
  7 81  1  0  0  0
  8 14  1  0  0  0
  8 25  1  0  0  0
  8 47  1  0  0  0
  9 16  1  0  0  0
  9 17  1  0  0  0
  9 48  1  0  0  0
 10 28  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 27  1  0  0  0
 11 30  1  0  0  0
 11 69  1  0  0  0
 12 29  1  0  0  0
 12 37  1  0  0  0
 12 70  1  0  0  0
 13 37  1  0  0  0
 13 79  1  0  0  0
 13 80  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 14 42  1  0  0  0
 15 20  1  0  0  0
 15 21  1  0  0  0
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 16 18  1  0  0  0
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 18 24  1  0  0  0
 18 45  1  0  0  0
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 19 22  1  0  0  0
 19 23  1  0  0  0
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 41 78  1  0  0  0
M  END
> <s_m_entry_id>
40

> <s_m_entry_name>
Mc-Val-Cit-PABC.1

> <PUBCHEM_COMPOUND_CID>
57544445

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
944

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjhmAYzwIPAAgCIAiVSUACCAAAhAgAIiIGIbMiIdjLAkbGUcAhk1iPI2YeY2SMOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2,5-dioxopyrrol-1-yl)-N-[(1S)-1-[[(1S)-1-[[4-(hydroxymethyl)phenyl]carbamoyl]-4-ureido-butyl]carbamoyl]-2-methyl-propyl]hexanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxo-1-pyrrolyl)hexanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S)-1-[[(2S)-5-(aminocarbonylamino)-1-[[4-(hydroxymethyl)phenyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-maleimido-N-[(1S)-2-methyl-1-[[(1S)-1-[(4-methylolphenyl)carbamoyl]-4-ureido-butyl]carbamoyl]propyl]hexanamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H40N6O7/c1-18(2)25(33-22(36)8-4-3-5-16-34-23(37)13-14-24(34)38)27(40)32-21(7-6-15-30-28(29)41)26(39)31-20-11-9-19(17-35)10-12-20/h9-14,18,21,25,35H,3-8,15-17H2,1-2H3,(H,31,39)(H,32,40)(H,33,36)(H3,29,30,41)/t21-,25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AMKBTTRWLGVRER-OFVILXPXSA-N

> <PUBCHEM_EXACT_MASS>
572.29584764

> <PUBCHEM_MOLECULAR_FORMULA>
C28H40N6O7

> <PUBCHEM_MOLECULAR_WEIGHT>
572.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCCCCN2C(=O)C=CC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCCCCN2C(=O)C=CC2=O

> <PUBCHEM_CACTVS_TPSA>
200

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
572.29584764

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
36

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
30  35  8
30  36  8
35  39  8
36  40  8
38  39  8
38  40  8
14  8  5
16  9  6

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_10

> <s_m_Source_File>
ligprep_10-out.maegz

> <i_m_Source_File_Index>
1

> <s_m_source_file>
ligprep_10.maegz

> <i_m_source_file_index>
4

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
21.026658

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
Mc-Val-Cit-PABC-1

> <s_m_job_name>
ligprep_10

> <PUBCHEM_XLOGP3_AA>
0

$$$$
